#2,7-dimethyl,9,10-anthraquinone        
#Agnes 10/09  
CONFLIST A7D        A7DBK A7D01 A7D-1 A7DDM

NATOM    A7DDM      0
NATOM    A7DBK      0
NATOM    A7D01      30
NATOM    A7D-1      30

IATOM    A7D01  C1  0
IATOM    A7D01  H1  1
IATOM    A7D01  C2  2
IATOM    A7D01  C2M 3
IATOM    A7D01  C3  4
IATOM    A7D01  H3  5
IATOM    A7D01  C4  6
IATOM    A7D01  H4  7
IATOM    A7D01  C5  8
IATOM    A7D01  H5  9
IATOM    A7D01  C6  10
IATOM    A7D01  H6  11
IATOM    A7D01  C7  12
IATOM    A7D01  C7M 13
IATOM    A7D01  C8  14
IATOM    A7D01  H8  15
IATOM    A7D01  C9  16
IATOM    A7D01  C10 17
IATOM    A7D01  O9  18
IATOM    A7D01  O10 19
IATOM    A7D01  C11 20
IATOM    A7D01  C12 21
IATOM    A7D01  C13 22
IATOM    A7D01  C14 23
IATOM    A7D01 1H2M 24
IATOM    A7D01 2H2M 25
IATOM    A7D01 3H2M 26
IATOM    A7D01 1H7M 27
IATOM    A7D01 2H7M 28
IATOM    A7D01 3H7M 29
IATOM    A7D-1  C1  0
IATOM    A7D-1  H1  1
IATOM    A7D-1  C2  2
IATOM    A7D-1  C2M 3
IATOM    A7D-1  C3  4
IATOM    A7D-1  H3  5
IATOM    A7D-1  C4  6
IATOM    A7D-1  H4  7
IATOM    A7D-1  C5  8
IATOM    A7D-1  H5  9
IATOM    A7D-1  C6  10
IATOM    A7D-1  H6  11
IATOM    A7D-1  C7  12
IATOM    A7D-1  C7M 13
IATOM    A7D-1  C8  14
IATOM    A7D-1  H8  15
IATOM    A7D-1  C9  16
IATOM    A7D-1  C10 17
IATOM    A7D-1  O9  18
IATOM    A7D-1  O10 19
IATOM    A7D-1  C11 20
IATOM    A7D-1  C12 21
IATOM    A7D-1  C13 22
IATOM    A7D-1  C14 23
IATOM    A7D-1 1H2M 24
IATOM    A7D-1 2H2M 25
IATOM    A7D-1 3H2M 26
IATOM    A7D-1 1H7M 27
IATOM    A7D-1 2H7M 28
IATOM    A7D-1 3H7M 29

ATOMNAME A7D01    0  C1
ATOMNAME A7D01    1  H1 
ATOMNAME A7D01    2  C2 
ATOMNAME A7D01    3  C2M
ATOMNAME A7D01    4  C3 
ATOMNAME A7D01    5  H3 
ATOMNAME A7D01    6  C4 
ATOMNAME A7D01    7  H4 
ATOMNAME A7D01    8  C5 
ATOMNAME A7D01    9  H5 
ATOMNAME A7D01   10  C6 
ATOMNAME A7D01   11  H6 
ATOMNAME A7D01   12  C7 
ATOMNAME A7D01   13  C7M
ATOMNAME A7D01   14  C8 
ATOMNAME A7D01   15  H8 
ATOMNAME A7D01   16  C9 
ATOMNAME A7D01   17  C10 
ATOMNAME A7D01   18  O9
ATOMNAME A7D01   19  O10
ATOMNAME A7D01   20  C11
ATOMNAME A7D01   21  C12
ATOMNAME A7D01   22  C13 
ATOMNAME A7D01   23  C14
ATOMNAME A7D01   24 1H2M
ATOMNAME A7D01   25 2H2M
ATOMNAME A7D01   26 3H2M
ATOMNAME A7D01   27 1H7M
ATOMNAME A7D01   28 2H7M
ATOMNAME A7D01   29 3H7M
ATOMNAME A7D-1    0  C1
ATOMNAME A7D-1    1  H1
ATOMNAME A7D-1    2  C2
ATOMNAME A7D-1    3  C2M
ATOMNAME A7D-1    4  C3
ATOMNAME A7D-1    5  H3
ATOMNAME A7D-1    6  C4
ATOMNAME A7D-1    7  H4
ATOMNAME A7D-1    8  C5
ATOMNAME A7D-1    9  H5
ATOMNAME A7D-1   10  C6
ATOMNAME A7D-1   11  H6
ATOMNAME A7D-1   12  C7
ATOMNAME A7D-1   13  C7M
ATOMNAME A7D-1   14  C8
ATOMNAME A7D-1   15  H8
ATOMNAME A7D-1   16  C9
ATOMNAME A7D-1   17  C10
ATOMNAME A7D-1   18  O9
ATOMNAME A7D-1   19  O10
ATOMNAME A7D-1   20  C11
ATOMNAME A7D-1   21  C12
ATOMNAME A7D-1   22  C13
ATOMNAME A7D-1   23  C14
ATOMNAME A7D-1   24 1H2M
ATOMNAME A7D-1   25 2H2M
ATOMNAME A7D-1   26 3H2M
ATOMNAME A7D-1   27 1H7M
ATOMNAME A7D-1   28 2H7M
ATOMNAME A7D-1   29 3H7M


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   A7D01      0

PKA      A7D01      0.0

ELECTRON A7D01      0

EM       A7D01      0.0

RXN      A7D01      -3.916

PROTON   A7D-1      0

PKA      A7D-1      0.0

ELECTRON A7D-1      1

EM       A7D-1      -397

RXN      A7D-1      -15.352

#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  A7D01  C1  sp2       0     H1  0     C2  0     C13
CONNECT  A7D01  H1  s         0     C1                                
CONNECT  A7D01  C2  sp2       0     C2M 0     C1  0     C3
CONNECT  A7D01  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  A7D01  C3  sp2       0     C2  0     H3  0     C4
CONNECT  A7D01  H3  s         0     C3
CONNECT  A7D01  C4  sp2       0     C3  0     H4  0     C14
CONNECT  A7D01  H4  s         0     C4
CONNECT  A7D01  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A7D01  H5  s         0     C5
CONNECT  A7D01  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A7D01  H6  s         0     C6
CONNECT  A7D01  C7  sp2       0     C8  0     C6  0     C7M
CONNECT  A7D01  C7M sp3       0     C7  0    1H7M 0    2H7M 0    3H7M
CONNECT  A7D01  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A7D01  H8  s         0     C8
CONNECT  A7D01  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A7D01  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A7D01  O9  s         0     C9
CONNECT  A7D01  O10 s         0     C10
CONNECT  A7D01  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A7D01  C12 sp2       0     C11 0     C10 0     C5 
CONNECT  A7D01  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A7D01  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A7D01 1H2M s         0     C2M
CONNECT  A7D01 2H2M s         0     C2M
CONNECT  A7D01 3H2M s         0     C2M
CONNECT  A7D01 1H7M s         0     C7M
CONNECT  A7D01 2H7M s         0     C7M
CONNECT  A7D01 3H7M s         0     C7M

CONNECT  A7D-1  C1  sp2       0     H1  0     C2  0     C13
CONNECT  A7D-1  H1  s         0     C1
CONNECT  A7D-1  C2  sp2       0     C2M 0     C1  0     C3
CONNECT  A7D-1  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  A7D-1  C3  sp2       0     C2  0     H3  0     C4
CONNECT  A7D-1  H3  s         0     C3
CONNECT  A7D-1  C4  sp2       0     C3  0     H4  0     C14
CONNECT  A7D-1  H4  s         0     C4
CONNECT  A7D-1  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A7D-1  H5  s         0     C5
CONNECT  A7D-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A7D-1  H6  s         0     C6
CONNECT  A7D-1  C7  sp2       0     C8  0     C6  0     C7M
CONNECT  A7D-1  C7M sp3       0     C7  0    1H7M 0    2H7M 0    3H7M
CONNECT  A7D-1  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A7D-1  H8  s         0     C8
CONNECT  A7D-1  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A7D-1  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A7D-1  O9  s         0     C9
CONNECT  A7D-1  O10 s         0     C10
CONNECT  A7D-1  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A7D-1  C12 sp2       0     C11 0     C10 0     C5
CONNECT  A7D-1  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A7D-1  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A7D-1 1H2M s         0     C2M
CONNECT  A7D-1 2H2M s         0     C2M
CONNECT  A7D-1 3H2M s         0     C2M
CONNECT  A7D-1 1H7M s         0     C7M
CONNECT  A7D-1 2H7M s         0     C7M
CONNECT  A7D-1 3H7M s         0     C7M

#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   A7D    C1  1.70
RADIUS   A7D    H1  1.00
RADIUS   A7D    C2  1.70
RADIUS   A7D    C2M 1.70
RADIUS   A7D    C3  1.70
RADIUS   A7D    H3  1.00
RADIUS   A7D    C4  1.70
RADIUS   A7D    H4  1.00
RADIUS   A7D    C5  1.70
RADIUS   A7D    H5  1.00
RADIUS   A7D    C6  1.70
RADIUS   A7D    H6  1.00
RADIUS   A7D    C7  1.70
RADIUS   A7D    C7M 1.70
RADIUS   A7D    C8  1.70
RADIUS   A7D    H8  1.00
RADIUS   A7D    C9  1.70
RADIUS   A7D    C10 1.70
RADIUS   A7D    O9  1.40
RADIUS   A7D    O10 1.40
RADIUS   A7D    C11 1.70
RADIUS   A7D    C12 1.70
RADIUS   A7D    C13 1.70
RADIUS   A7D    C14 1.70
RADIUS   A7D   1H2M 1.00
RADIUS   A7D   2H2M 1.00
RADIUS   A7D   3H2M 1.00
RADIUS   A7D   1H7M 1.00
RADIUS   A7D   2H7M 1.00
RADIUS   A7D   3H7M 1.00

#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity  pop=chelpg scf(maxcycle=600) Agnes 10/09
CHARGE   A7D01  C1  -0.18
CHARGE   A7D01  H1   0.13
CHARGE   A7D01  C2   0.29
CHARGE   A7D01  C2M -0.43
CHARGE   A7D01  C3  -0.26
CHARGE   A7D01  H3   0.15
CHARGE   A7D01  C4  -0.01
CHARGE   A7D01  H4   0.10
CHARGE   A7D01  C5  -0.01
CHARGE   A7D01  H5   0.11
CHARGE   A7D01  C6  -0.25
CHARGE   A7D01  H6   0.14
CHARGE   A7D01  C7   0.23
CHARGE   A7D01  C7M -0.34
CHARGE   A7D01  C8  -0.15
CHARGE   A7D01  H8   0.14
CHARGE   A7D01  C9   0.50
CHARGE   A7D01  C10  0.45
CHARGE   A7D01  O9  -0.51
CHARGE   A7D01  O10 -0.50
CHARGE   A7D01  C11 -0.08
CHARGE   A7D01  C12 -0.07
CHARGE   A7D01  C13 -0.05
CHARGE   A7D01  C14 -0.08
CHARGE   A7D01 1H2M  0.12
CHARGE   A7D01 2H2M  0.12
CHARGE   A7D01 3H2M  0.13
CHARGE   A7D01 1H7M  0.10
CHARGE   A7D01 2H7M  0.10
CHARGE   A7D01 3H7M  0.11

CHARGE   A7D-1  C1  -0.24
CHARGE   A7D-1  H1   0.13
CHARGE   A7D-1  C2   0.25
CHARGE   A7D-1  C2M -0.38
CHARGE   A7D-1  C3  -0.35
CHARGE   A7D-1  H3   0.13
CHARGE   A7D-1  C4  -0.01
CHARGE   A7D-1  H4   0.08
CHARGE   A7D-1  C5  -0.03
CHARGE   A7D-1  H5   0.08
CHARGE   A7D-1  C6  -0.33
CHARGE   A7D-1  H6   0.12
CHARGE   A7D-1  C7   0.20
CHARGE   A7D-1  C7M -0.31
CHARGE   A7D-1  C8  -0.19
CHARGE   A7D-1  H8   0.12
CHARGE   A7D-1  C9   0.32
CHARGE   A7D-1  C10  0.29
CHARGE   A7D-1  O9  -0.62
CHARGE   A7D-1  O10 -0.61
CHARGE   A7D-1  C11 -0.05
CHARGE   A7D-1  C12 -0.03
CHARGE   A7D-1  C13 -0.00
CHARGE   A7D-1  C14 -0.06
CHARGE   A7D-1 1H2M  0.09
CHARGE   A7D-1 2H2M  0.09
CHARGE   A7D-1 3H2M  0.09
CHARGE   A7D-1 1H7M  0.07
CHARGE   A7D-1 2H7M  0.07
CHARGE   A7D-1 3H7M  0.08




#ParaNam|Res  |Atom|Param/toggle
TRANS    A7D          t

#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
SPIN     A7D   0     C9 - C10- C1

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  A7D   0     C9 - C10  WHOLE_CONF

